Theoretical study on the structures and properties of LiCn, , and (n = 1–10) clusters |
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Authors: | Guoliang Li Xiaohong Li Chaoyang Wang Guozheng Ma |
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Affiliation: | aCenter for Computational Quantum Chemistry, School of Chemistry and Environment, South China Normal University, Guangzhou, Guangdong 510006, China;bShandong Shengda Technology Co., LTD. Tai’an, Shandong 271000, China |
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Abstract: | The lithium-doped carbon clusters LiCn, , and (n = 1–10) have been investigated systemically with density functional theory (DFT) method at the B3LYP/6-311+G* level. According to the total energies of different kinds of isomers, the LiCn, , and (n = 1–10) clusters have Li-terminated linear ground states structures, except for LiC2, LiC3, , and (n = 4–6). The incremental binding energies are evaluated to elucidate the stabilities of the clusters with different numbers of carbon atoms for neutral molecules, cations, and anions, respectively. Clear even–odd alternation effects are observed for the stability of the cationic clusters and anionic clusters, while for neutral LiCn clusters the alternation effect is less pronounced. Similarly, the ionization potentials and electron affinities of LiCn also express an obvious parity alternation. In addition, the most favorable dissociation channels are acquired according to the fragmentation energies accompanying various pathways. |
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Keywords: | Density functional theory Lithium-doped carbon cluster Structure Stability |
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